(3S,6S)-6-[(3R,5R,10S,13R,14R,17R)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylidene-4-oxoheptanoic acid
| Internal ID | d172c3db-fdde-449b-95be-a2a5476a60de |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,6S)-6-[(3R,5R,10S,13R,14R,17R)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylidene-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50O7/c1-19(17-25(35)20(2)21(3)30(39)40)22-11-15-34(8)24-9-10-26-31(4,5)27(41-29(38)18-28(36)37)13-14-32(26,6)23(24)12-16-33(22,34)7/h19-20,22,26-27H,3,9-18H2,1-2,4-8H3,(H,36,37)(H,39,40)/t19-,20-,22+,26-,27+,32+,33+,34-/m0/s1 |
| InChI Key | PVVZKVOEZFOJBP-JIKIPHFESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50O7 |
| Molecular Weight | 570.80 g/mol |
| Exact Mass | 570.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (3S,6S)-6-[(3R,5R,10S,13R,14R,17R)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylidene-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/34fa6a30-804f-11ee-a2b4-257d0d3929e6.jpg "2D Structure of (3S,6S)-6-[(3R,5R,10S,13R,14R,17R)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-methylidene-4-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | - | 0.8047 | 80.47% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7841 | 78.41% |
| OATP2B1 inhibitior | - | 0.5634 | 56.34% |
| OATP1B1 inhibitior | + | 0.7128 | 71.28% |
| OATP1B3 inhibitior | - | 0.4349 | 43.49% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5580 | 55.80% |
| P-glycoprotein inhibitior | + | 0.7231 | 72.31% |
| P-glycoprotein substrate | - | 0.5164 | 51.64% |
| CYP3A4 substrate | + | 0.6830 | 68.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8990 | 89.90% |
| CYP3A4 inhibition | - | 0.6915 | 69.15% |
| CYP2C9 inhibition | - | 0.8389 | 83.89% |
| CYP2C19 inhibition | - | 0.9226 | 92.26% |
| CYP2D6 inhibition | - | 0.9586 | 95.86% |
| CYP1A2 inhibition | - | 0.8759 | 87.59% |
| CYP2C8 inhibition | + | 0.6277 | 62.77% |
| CYP inhibitory promiscuity | - | 0.9099 | 90.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6536 | 65.36% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9123 | 91.23% |
| Skin irritation | + | 0.6524 | 65.24% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4252 | 42.52% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7308 | 73.08% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6231 | 62.31% |
| Acute Oral Toxicity (c) | I | 0.8567 | 85.67% |
| Estrogen receptor binding | + | 0.6854 | 68.54% |
| Androgen receptor binding | + | 0.7694 | 76.94% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7717 | 77.17% |
| Aromatase binding | + | 0.7872 | 78.72% |
| PPAR gamma | + | 0.6333 | 63.33% |
| Honey bee toxicity | - | 0.7773 | 77.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.61% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.22% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.04% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.79% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.08% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.94% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.72% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.63% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.55% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 82.63% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.58% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.49% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163076258 |
| LOTUS | LTS0055671 |
| wikiData | Q105215634 |